CID 38096

38768-00-2

Structural Information

Molecular Formula
C22H28N2O3
SMILES
C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=CC=CC3=O)O
InChI
InChI=1S/C22H28N2O3/c25-19(15-23-17-7-3-1-4-8-17)16-27-20-13-11-18(12-14-20)24-21-9-5-2-6-10-22(21)26/h2,5-6,9-14,17,19,23,25H,1,3-4,7-8,15-16H2,(H,24,26)
InChIKey
QNNIQNWQWDFNSF-UHFFFAOYSA-N
Compound name
2-[4-[3-(cyclohexylamino)-2-hydroxypropoxy]anilino]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 193.2
[M+Na]+ 391.19922 201.3
[M+NH4]+ 386.24382 199.0
[M+K]+ 407.17316 195.4
[M-H]- 367.20272 198.5
[M+Na-2H]- 389.18467 199.7
[M]+ 368.20945 195.6
[M]- 368.21055 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.